(2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

C29H34N2O — CID 134506356

About (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine

(2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (PubChem CID 134506356) has the molecular formula C29H34N2O and a molecular weight of 426.60 g/mol. Its IUPAC name is (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

Molecular Properties

• Compound Name: (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• PubChem CID: 134506356
• Molecular Formula: C29H34N2O
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.27
• IUPAC Name: (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine
• SMILES: CN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6cc[nH]c6c5)=CC[C@H]4C34CC[C@]2(C1)O4
• InChI: InChI=1S/C29H34N2O/c1-27-12-10-22-17-21-6-7-23(31(2)3)18-28(21)13-14-29(22,32-28)26(27)9-8-24(27)20-5-4-19-11-15-30-25(19)16-20/h4-5,8,10-11,15-17,23,26,30H,6-7,9,12-14,18H2,1-3H3/t23-,26-,27-,28-,29?/m1/s1
• InChIKey: YWCDLXIUEPCGOP-ZNLGCVTASA-N
• XLogP: 6.25
• TPSA: 28.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The IUPAC name of (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine (CID 134506356) is (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine.

What is the SMILES notation for (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The canonical SMILES for (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is CN(C)[C@@H]1CCC2=CC3=CC[C@]4(C)C(c5ccc6cc[nH]c6c5)=CC[C@H]4C34CC[C@]2(C1)O4.

What is the InChIKey of (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

The InChIKey is YWCDLXIUEPCGOP-ZNLGCVTASA-N. The full InChI is InChI=1S/C29H34N2O/c1-27-12-10-22-17-21-6-7-23(31(2)3)18-28(21)13-14-29(22,32-28)26(27)9-8-24(27)20-5-4-19-11-15-30-25(19)16-20/h4-5,8,10-11,15-17,23,26,30H,6-7,9,12-14,18H2,1-3H3/t23-,26-,27-,28-,29?/m1/s1.

What are the key properties of (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine?

(2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine has a molecular weight of 426.60 g/mol, XLogP of 6.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S,14R,16R)-5-(1H-indol-6-yl)-N,N,6-trimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-4,8,10-trien-14-amine is sourced from PubChem (CID 134506356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).